UCSF

ZINC36160548

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 45 No

Popular Name: N-benzyl-2,2-dimethyl-N-[(1S,3R)-3-[[N-(phenylcarbamoyl)-3-(2-pyrrolidin-1-ylethoxy)anilino]methyl]c N-benzyl-2,2-dimethyl-N-[(1S,3R)…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.84 19.58 -49.45 2 7 1 66 611.851 12 ↓
Hi High (pH 8-9.5) 7.84 17.09 -18.07 1 7 0 65 610.843 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTLR-1-E Motilin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTLR_HUMAN O43193 Motilin Receptor, Human 21 0.24 Binding ≤ 1μM
MTLR_HUMAN O43193 Motilin Receptor, Human 21 0.24 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Peptide ligand-binding receptors

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )